ChemSpider 2D Image | MFCD00015180 | C4H8S

MFCD00015180

  • Molecular FormulaC4H8S
  • Average mass88.171 Da
  • Monoisotopic mass88.034668 Da
  • ChemSpider ID11816

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(Ethylsulfanyl)ethen
(Ethylsulfanyl)ethen [German] [ACD/IUPAC Name]
(Ethylsulfanyl)ethene [ACD/IUPAC Name]
(Éthylsulfanyl)éthène [French] [ACD/IUPAC Name]
(Ethylthio)ethene
627-50-9 [RN]
Ethene, (ethylthio)- [ACD/Index Name]
ethenyl ethyl sulfide
Ethyl Vinyl Sulfide
MFCD00015180
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

445916_ALDRICH [DBID]
NSC 90866 [DBID]
NSC90866 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      660 (estimated with error: 46) NIST Spectra mainlib_135259, replib_122449, replib_249865
      696 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 627509; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 627509; Active phase: Apiezon M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G., Gas chromatographic characterization of sulfur-containing compounds. 4. The effect of unsaturated radicals on the retention indices of the vinyl, allyl, and propargyl alkyl sulfides, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2266-2270, In original 2539-2543.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 97.9±9.0 °C at 760 mmHg
Vapour Pressure: 46.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.3±3.0 kJ/mol
Flash Point: 6.2±15.4 °C
Index of Refraction: 1.459
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.27
ACD/KOC (pH 5.5): 409.12
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.27
ACD/KOC (pH 7.4): 409.12
Polar Surface Area: 25 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 103.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  54.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2149
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3260.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.958E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -0.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7056
   Biowin2 (Non-Linear Model)     :   0.8528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0043  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5182
   Biowin6 (MITI Non-Linear Model):   0.6259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5619
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5058
     BioHC Half-Life (days)     :   3.2045

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7E+003 Pa (52.5 mm Hg)
  Log Koa (Koawin est  ): 2.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-010 
       Octanol/air (Koa) model:  2.41E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-008 
       Mackay model           :  3.43E-008 
       Octanol/air (Koa) model:  1.93E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4525 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.620 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.49E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.893 (BCF = 7.824)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.00293 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.146  hours
    Half-Life from Model Lake :      91.23  hours   (3.801 days)

 Removal In Wastewater Treatment:
    Total removal:              54.59  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.31  percent
    Total to Air:               53.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.5             6.92         1000       
   Water     59.9            360          1000       
   Soil      33.3            720          1000       
   Sediment  0.229           3.24e+003    0          
     Persistence Time: 108 hr




                    

Click to predict properties on the Chemicalize site






Advertisement